REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ai0_1_I DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVKPGGSLRL ScAASGFTFR NYGMSWVRQT PEKRLEWVAA DATA SEQUENCE ISGNSLYTSY PDSVKGRFTI SRDNAKNNLY LQMSSLRSED TALYFcARHD DATA SEQUENCE DYYGKSPYFF DVWGAGTTVT ASSAKTTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.046 0.000 2.045 1 D CA 0.000 54.017 54.000 0.028 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 V N 0.461 120.390 119.914 0.026 0.000 2.572 2 V HA 0.361 4.482 4.120 0.001 0.000 0.291 2 V C 0.616 176.730 176.094 0.034 0.000 1.039 2 V CA 0.191 62.511 62.300 0.034 0.000 1.055 2 V CB 0.594 32.325 31.823 -0.152 0.000 0.969 2 V HN 0.547 nan 8.190 nan 0.000 0.482 3 K N 4.582 125.041 120.400 0.099 0.000 2.501 3 K HA 0.689 5.010 4.320 0.001 0.000 0.252 3 K C -1.855 174.796 176.600 0.084 0.000 0.934 3 K CA -0.773 55.556 56.287 0.069 0.000 0.797 3 K CB 1.939 34.469 32.500 0.051 0.000 1.270 3 K HN 0.590 nan 8.250 nan 0.000 0.431 4 L N 3.647 124.900 121.223 0.050 0.000 2.376 4 L HA 0.496 4.837 4.340 0.001 0.000 0.275 4 L C -0.953 175.933 176.870 0.027 0.000 0.987 4 L CA -1.144 53.710 54.840 0.024 0.000 0.828 4 L CB 2.065 44.123 42.059 -0.000 0.000 1.249 4 L HN 0.246 nan 8.230 nan 0.000 0.409 5 V N 2.381 122.296 119.914 0.001 0.000 2.325 5 V HA 0.274 4.395 4.120 0.001 0.000 0.280 5 V C -0.257 175.856 176.094 0.032 0.000 1.016 5 V CA -0.692 61.620 62.300 0.019 0.000 0.818 5 V CB 1.333 33.159 31.823 0.005 0.000 1.019 5 V HN 0.679 nan 8.190 nan 0.000 0.434 6 E N 2.750 122.996 120.200 0.077 0.000 2.331 6 E HA 0.612 4.963 4.350 0.001 0.000 0.272 6 E C 0.211 176.866 176.600 0.091 0.000 1.036 6 E CA -0.097 56.388 56.400 0.141 0.000 0.864 6 E CB 1.236 31.078 29.700 0.236 0.000 1.035 6 E HN 0.796 nan 8.360 nan 0.000 0.408 7 S N 0.290 116.045 115.700 0.092 0.000 2.661 7 S HA 0.795 5.266 4.470 0.001 0.000 0.285 7 S C 0.669 175.279 174.600 0.016 0.000 1.138 7 S CA -0.388 57.836 58.200 0.040 0.000 0.855 7 S CB 1.803 65.020 63.200 0.028 0.000 1.136 7 S HN 0.912 nan 8.310 nan 0.000 0.484 8 G N -0.465 108.321 108.800 -0.024 0.000 2.201 8 G HA2 0.034 3.994 3.960 0.001 0.000 0.212 8 G HA3 0.034 3.994 3.960 0.001 0.000 0.212 8 G C 0.567 175.400 174.900 -0.111 0.000 0.994 8 G CA -0.098 44.964 45.100 -0.063 0.000 0.644 8 G HN 1.495 nan 8.290 nan 0.000 0.508 9 G N 0.179 108.916 108.800 -0.106 0.000 2.441 9 G HA2 0.676 4.637 3.960 0.001 0.000 0.243 9 G HA3 0.676 4.637 3.960 0.001 0.000 0.243 9 G C 0.531 175.372 174.900 -0.098 0.000 1.281 9 G CA 0.808 45.831 45.100 -0.128 0.000 0.854 9 G HN 1.505 nan 8.290 nan 0.000 0.560 10 G N -0.187 108.552 108.800 -0.102 0.000 2.570 10 G HA2 0.491 4.452 3.960 0.001 0.000 0.310 10 G HA3 0.491 4.452 3.960 0.001 0.000 0.310 10 G C -1.763 173.105 174.900 -0.054 0.000 1.266 10 G CA -0.782 44.274 45.100 -0.074 0.000 0.825 10 G HN 0.918 nan 8.290 nan 0.000 0.483 11 L N 1.231 122.435 121.223 -0.031 0.000 2.275 11 L HA 0.741 5.082 4.340 0.001 0.000 0.288 11 L C 0.049 176.928 176.870 0.015 0.000 1.046 11 L CA -0.945 53.903 54.840 0.014 0.000 0.805 11 L CB 1.190 43.275 42.059 0.044 0.000 1.193 11 L HN 0.780 nan 8.230 nan 0.000 0.426 12 V N 2.064 121.994 119.914 0.026 0.000 2.656 12 V HA 0.579 4.700 4.120 0.001 0.000 0.307 12 V C -0.135 175.982 176.094 0.038 0.000 1.051 12 V CA -1.154 61.153 62.300 0.012 0.000 0.893 12 V CB 1.422 33.230 31.823 -0.026 0.000 0.999 12 V HN 0.667 nan 8.190 nan 0.000 0.426 13 K N 4.200 124.617 120.400 0.027 0.000 2.350 13 K HA 0.330 4.650 4.320 0.001 0.000 0.279 13 K C -2.396 174.213 176.600 0.015 0.000 1.027 13 K CA -1.396 54.906 56.287 0.025 0.000 0.969 13 K CB 0.849 33.357 32.500 0.014 0.000 0.954 13 K HN 0.566 nan 8.250 nan 0.000 0.474 14 P HA -0.112 nan 4.420 nan 0.000 0.264 14 P C 0.621 177.924 177.300 0.006 0.000 1.183 14 P CA 0.741 63.850 63.100 0.015 0.000 0.763 14 P CB 0.542 32.250 31.700 0.013 0.000 0.807 15 G N 1.601 110.405 108.800 0.007 0.000 2.217 15 G HA2 -0.170 3.791 3.960 0.001 0.000 0.246 15 G HA3 -0.170 3.791 3.960 0.001 0.000 0.246 15 G C 0.561 175.455 174.900 -0.010 0.000 0.990 15 G CA -0.026 45.073 45.100 -0.001 0.000 0.627 15 G HN 0.896 nan 8.290 nan 0.000 0.522 16 G N -0.304 108.489 108.800 -0.012 0.000 2.621 16 G HA2 0.574 4.535 3.960 0.001 0.000 0.271 16 G HA3 0.574 4.535 3.960 0.001 0.000 0.271 16 G C 0.001 174.874 174.900 -0.045 0.000 1.236 16 G CA 0.836 45.920 45.100 -0.026 0.000 0.958 16 G HN 0.922 nan 8.290 nan 0.000 0.512 17 S N -1.533 114.128 115.700 -0.065 0.000 2.599 17 S HA 0.724 5.194 4.470 0.001 0.000 0.294 17 S C -1.322 173.200 174.600 -0.131 0.000 1.094 17 S CA -0.384 57.756 58.200 -0.100 0.000 0.931 17 S CB 1.831 64.976 63.200 -0.091 0.000 1.093 17 S HN 0.563 nan 8.310 nan 0.000 0.488 18 L N 1.840 122.949 121.223 -0.190 0.000 2.549 18 L HA 0.520 4.861 4.340 0.001 0.000 0.259 18 L C -1.040 175.667 176.870 -0.272 0.000 0.934 18 L CA -0.275 54.434 54.840 -0.218 0.000 0.865 18 L CB 1.856 43.766 42.059 -0.248 0.000 1.352 18 L HN 0.647 nan 8.230 nan 0.000 0.410 19 R N 4.972 125.342 120.500 -0.216 0.000 2.295 19 R HA 0.644 4.985 4.340 0.001 0.000 0.324 19 R C -1.636 174.545 176.300 -0.199 0.000 0.968 19 R CA -0.585 55.392 56.100 -0.204 0.000 0.837 19 R CB 0.800 31.021 30.300 -0.132 0.000 1.133 19 R HN 0.728 nan 8.270 nan 0.000 0.450 20 L N 2.682 123.731 121.223 -0.290 0.000 2.325 20 L HA 0.429 4.770 4.340 0.001 0.000 0.279 20 L C -0.019 176.864 176.870 0.023 0.000 1.054 20 L CA -0.618 54.057 54.840 -0.274 0.000 0.804 20 L CB 1.959 43.584 42.059 -0.723 0.000 1.200 20 L HN 0.629 nan 8.230 nan 0.000 0.436 21 S N 0.738 116.534 115.700 0.161 0.000 2.566 21 S HA 0.537 5.008 4.470 0.001 0.000 0.298 21 S C -1.146 173.607 174.600 0.256 0.000 1.083 21 S CA -0.575 57.766 58.200 0.235 0.000 0.978 21 S CB 2.195 65.522 63.200 0.212 0.000 1.073 21 S HN 0.708 nan 8.310 nan 0.000 0.491 22 c N 2.734 121.382 118.600 0.081 0.000 2.522 22 c HA 0.771 5.342 4.570 0.001 0.000 0.344 22 c C -0.049 173.928 174.090 -0.190 0.000 1.104 22 c CA -0.496 55.823 56.329 -0.016 0.000 1.317 22 c CB -0.824 41.603 42.510 -0.139 0.000 1.896 22 c HN 0.983 nan 8.230 nan 0.000 0.443 23 A N 4.830 127.561 122.820 -0.148 0.000 2.347 23 A HA 0.697 5.018 4.320 0.001 0.000 0.287 23 A C 0.475 177.923 177.584 -0.226 0.000 1.199 23 A CA 0.276 52.190 52.037 -0.206 0.000 0.851 23 A CB 0.261 19.190 19.000 -0.119 0.000 1.118 23 A HN 1.761 nan 8.150 nan 0.000 0.525 24 A N 2.588 125.163 122.820 -0.408 0.000 2.310 24 A HA 0.727 5.047 4.320 0.001 0.000 0.299 24 A C 0.348 177.778 177.584 -0.257 0.000 1.147 24 A CA 0.143 51.979 52.037 -0.335 0.000 0.818 24 A CB 0.600 19.171 19.000 -0.714 0.000 1.096 24 A HN 1.753 nan 8.150 nan 0.000 0.495 25 S N 0.838 116.505 115.700 -0.055 0.000 2.537 25 S HA 0.607 5.078 4.470 0.001 0.000 0.270 25 S C 0.335 175.018 174.600 0.137 0.000 1.142 25 S CA 0.698 58.879 58.200 -0.031 0.000 0.870 25 S CB 1.090 64.284 63.200 -0.011 0.000 1.112 25 S HN 2.657 nan 8.310 nan 0.000 0.466 26 G N 2.031 110.879 108.800 0.080 0.000 2.157 26 G HA2 -0.113 3.848 3.960 0.001 0.000 0.239 26 G HA3 -0.113 3.848 3.960 0.001 0.000 0.239 26 G C -0.120 174.945 174.900 0.274 0.000 0.982 26 G CA 0.600 45.796 45.100 0.159 0.000 0.650 26 G HN 1.869 nan 8.290 nan 0.000 0.527 27 F N -2.505 117.445 119.950 0.000 0.000 2.831 27 F HA 0.726 5.253 4.527 0.001 0.000 0.318 27 F C -0.217 175.638 175.800 0.092 0.000 1.174 27 F CA -0.837 57.177 58.000 0.024 0.000 0.918 27 F CB 0.597 39.560 39.000 -0.060 0.000 1.364 27 F HN -0.021 nan 8.300 nan 0.000 0.475 28 T N 2.907 117.532 114.554 0.119 0.000 2.863 28 T HA 0.124 4.475 4.350 0.001 0.000 0.299 28 T C 0.478 175.202 174.700 0.040 0.000 0.973 28 T CA -0.121 61.999 62.100 0.034 0.000 0.994 28 T CB -0.152 68.786 68.868 0.116 0.000 0.961 28 T HN 0.566 nan 8.240 nan 0.000 0.552 29 F N 4.330 124.001 119.950 -0.466 0.000 2.120 29 F HA -0.172 4.356 4.527 0.001 0.000 0.300 29 F C 2.320 178.131 175.800 0.020 0.000 1.095 29 F CA 1.369 59.142 58.000 -0.378 0.000 1.249 29 F CB -0.005 38.748 39.000 -0.411 0.000 0.995 29 F HN 0.501 nan 8.300 nan 0.000 0.480 30 R N -0.145 120.291 120.500 -0.106 0.000 2.307 30 R HA -0.029 4.312 4.340 0.001 0.000 0.199 30 R C 1.010 177.224 176.300 -0.143 0.000 1.000 30 R CA 1.162 57.146 56.100 -0.193 0.000 1.023 30 R CB -0.741 29.513 30.300 -0.077 0.000 0.908 30 R HN 0.196 nan 8.270 nan 0.000 0.473 31 N N -0.217 118.445 118.700 -0.063 0.000 2.422 31 N HA 0.004 4.745 4.740 0.001 0.000 0.181 31 N C -0.871 174.413 175.510 -0.378 0.000 1.080 31 N CA 0.587 53.515 53.050 -0.204 0.000 0.893 31 N CB 0.171 38.517 38.487 -0.236 0.000 0.973 31 N HN 0.234 nan 8.380 nan 0.000 0.456 32 Y N -0.232 120.005 120.300 -0.105 0.000 2.409 32 Y HA 0.552 5.103 4.550 0.001 0.000 0.343 32 Y C 1.117 176.923 175.900 -0.158 0.000 0.973 32 Y CA -1.364 56.679 58.100 -0.095 0.000 1.064 32 Y CB 1.297 39.785 38.460 0.048 0.000 1.207 32 Y HN -0.164 nan 8.280 nan 0.000 0.452 33 G N 3.209 112.004 108.800 -0.009 0.000 2.614 33 G HA2 0.432 4.393 3.960 0.001 0.000 0.239 33 G HA3 0.432 4.393 3.960 0.001 0.000 0.239 33 G C -0.515 174.452 174.900 0.111 0.000 1.240 33 G CA -0.397 44.700 45.100 -0.005 0.000 0.842 33 G HN 0.392 nan 8.290 nan 0.000 0.584 34 M N -0.260 119.432 119.600 0.153 0.000 2.575 34 M HA 0.523 5.004 4.480 0.001 0.000 0.284 34 M C -0.548 175.878 176.300 0.210 0.000 1.253 34 M CA -0.691 54.699 55.300 0.150 0.000 0.861 34 M CB 1.840 34.487 32.600 0.078 0.000 1.733 34 M HN 0.488 nan 8.290 nan 0.000 0.462 35 S N -0.165 115.561 115.700 0.044 0.000 2.588 35 S HA 0.732 5.203 4.470 0.001 0.000 0.275 35 S C -2.067 172.360 174.600 -0.289 0.000 1.130 35 S CA -0.613 57.620 58.200 0.055 0.000 0.855 35 S CB 1.685 64.980 63.200 0.158 0.000 1.116 35 S HN 0.589 nan 8.310 nan 0.000 0.472 36 W N 1.344 122.655 121.300 0.019 0.000 2.520 36 W HA 0.684 5.345 4.660 0.001 0.000 0.323 36 W C -0.992 175.476 176.519 -0.085 0.000 1.062 36 W CA -0.512 56.834 57.345 0.002 0.000 1.215 36 W CB 1.316 30.848 29.460 0.119 0.000 1.340 36 W HN 0.277 nan 8.180 nan 0.000 0.516 37 V N 4.103 124.108 119.914 0.152 0.000 2.525 37 V HA 0.491 4.612 4.120 0.001 0.000 0.299 37 V C -0.259 175.965 176.094 0.217 0.000 1.034 37 V CA -1.413 60.947 62.300 0.101 0.000 0.863 37 V CB 1.426 33.189 31.823 -0.098 0.000 0.999 37 V HN 0.574 nan 8.190 nan 0.000 0.423 38 R N 3.123 123.631 120.500 0.013 0.000 2.486 38 R HA 0.731 5.072 4.340 0.001 0.000 0.286 38 R C -0.489 175.846 176.300 0.058 0.000 0.999 38 R CA -0.706 55.268 56.100 -0.211 0.000 0.993 38 R CB 1.564 31.451 30.300 -0.688 0.000 1.084 38 R HN 0.694 nan 8.270 nan 0.000 0.487 39 Q N 2.054 121.917 119.800 0.105 0.000 2.333 39 Q HA 0.197 4.538 4.340 0.001 0.000 0.265 39 Q C -0.698 175.343 176.000 0.068 0.000 0.989 39 Q CA -0.732 55.160 55.803 0.149 0.000 0.842 39 Q CB 1.796 30.704 28.738 0.285 0.000 1.262 39 Q HN 0.852 nan 8.270 nan 0.000 0.451 40 T N 1.045 115.636 114.554 0.063 0.000 2.813 40 T HA 0.225 4.575 4.350 0.001 0.000 0.297 40 T C -1.808 172.938 174.700 0.077 0.000 1.036 40 T CA -1.239 60.899 62.100 0.062 0.000 1.044 40 T CB 0.494 69.399 68.868 0.062 0.000 0.993 40 T HN 0.453 nan 8.240 nan 0.000 0.535 41 P HA -0.075 nan 4.420 nan 0.000 0.217 41 P C 1.098 178.447 177.300 0.081 0.000 1.148 41 P CA 0.952 64.106 63.100 0.091 0.000 0.828 41 P CB 0.058 31.823 31.700 0.108 0.000 0.783 42 E N -1.055 119.189 120.200 0.072 0.000 2.445 42 E HA 0.044 4.395 4.350 0.001 0.000 0.189 42 E C 0.309 176.944 176.600 0.059 0.000 1.069 42 E CA 0.018 56.456 56.400 0.063 0.000 0.871 42 E CB -0.076 29.658 29.700 0.056 0.000 0.991 42 E HN 0.030 nan 8.360 nan 0.000 0.481 43 K N -0.219 120.220 120.400 0.066 0.000 3.391 43 K HA -0.195 4.126 4.320 0.001 0.000 0.307 43 K C 0.153 176.790 176.600 0.063 0.000 1.304 43 K CA 0.447 56.773 56.287 0.065 0.000 0.904 43 K CB -1.627 30.903 32.500 0.050 0.000 1.293 43 K HN 0.068 nan 8.250 nan 0.000 0.470 44 R N 0.929 121.469 120.500 0.068 0.000 2.298 44 R HA 0.325 4.665 4.340 0.001 0.000 0.310 44 R C -0.378 175.978 176.300 0.093 0.000 1.068 44 R CA -0.290 55.854 56.100 0.073 0.000 0.957 44 R CB 0.447 30.788 30.300 0.068 0.000 1.003 44 R HN 0.122 nan 8.270 nan 0.000 0.454 45 L N 4.620 125.909 121.223 0.110 0.000 2.290 45 L HA 0.295 4.636 4.340 0.001 0.000 0.284 45 L C -0.203 176.772 176.870 0.176 0.000 1.078 45 L CA 0.083 55.017 54.840 0.157 0.000 0.815 45 L CB 1.283 43.445 42.059 0.173 0.000 1.162 45 L HN 0.624 nan 8.230 nan 0.000 0.435 46 E N 2.767 123.072 120.200 0.176 0.000 2.246 46 E HA 0.120 4.470 4.350 0.001 0.000 0.266 46 E C -1.506 175.229 176.600 0.225 0.000 0.880 46 E CA -0.775 55.737 56.400 0.186 0.000 0.762 46 E CB 1.952 31.717 29.700 0.107 0.000 1.180 46 E HN 0.429 nan 8.360 nan 0.000 0.416 47 W N 4.257 125.641 121.300 0.139 0.000 2.210 47 W HA 0.182 4.842 4.660 0.001 0.000 0.330 47 W C -0.062 176.554 176.519 0.160 0.000 1.334 47 W CA 0.129 57.559 57.345 0.141 0.000 1.227 47 W CB 0.868 30.467 29.460 0.232 0.000 1.178 47 W HN 0.373 nan 8.180 nan 0.000 0.560 48 V N 4.932 124.468 119.914 -0.630 0.000 3.539 48 V HA 0.537 4.658 4.120 0.001 0.000 0.262 48 V C 0.225 175.926 176.094 -0.655 0.000 1.381 48 V CA 0.610 62.605 62.300 -0.509 0.000 1.060 48 V CB -0.141 31.699 31.823 0.028 0.000 0.842 48 V HN 0.834 nan 8.190 nan 0.000 0.445 49 A N -0.285 122.072 122.820 -0.773 0.000 2.583 49 A HA 0.858 5.178 4.320 0.001 0.000 0.298 49 A C -1.009 176.739 177.584 0.273 0.000 1.055 49 A CA 0.203 52.094 52.037 -0.242 0.000 0.714 49 A CB 1.161 20.306 19.000 0.243 0.000 1.277 49 A HN 0.940 nan 8.150 nan 0.000 0.406 50 A N 1.261 124.341 122.820 0.434 0.000 2.401 50 A HA 0.911 5.232 4.320 0.001 0.000 0.310 50 A C -0.911 176.852 177.584 0.299 0.000 1.075 50 A CA -0.437 51.959 52.037 0.600 0.000 0.746 50 A CB 1.138 20.659 19.000 0.869 0.000 1.277 50 A HN 1.844 nan 8.150 nan 0.000 0.425 51 I N 1.434 122.182 120.570 0.296 0.000 2.656 51 I HA 0.436 4.607 4.170 0.001 0.000 0.292 51 I C 0.345 176.574 176.117 0.187 0.000 1.144 51 I CA -0.358 61.069 61.300 0.212 0.000 1.038 51 I CB 2.278 40.375 38.000 0.162 0.000 1.244 51 I HN 0.877 nan 8.210 nan 0.000 0.420 52 S N 4.484 120.299 115.700 0.191 0.000 2.600 52 S HA 0.287 4.757 4.470 0.001 0.000 0.265 52 S C 1.265 175.854 174.600 -0.018 0.000 1.325 52 S CA 0.093 58.327 58.200 0.057 0.000 1.002 52 S CB 1.391 64.625 63.200 0.056 0.000 0.921 52 S HN 0.894 nan 8.310 nan 0.000 0.554 53 G N 1.709 110.456 108.800 -0.089 0.000 2.476 53 G HA2 -0.322 3.639 3.960 0.001 0.000 0.218 53 G HA3 -0.322 3.639 3.960 0.001 0.000 0.218 53 G C 1.160 176.004 174.900 -0.094 0.000 1.164 53 G CA 1.129 46.146 45.100 -0.139 0.000 0.768 53 G HN 0.940 nan 8.290 nan 0.000 0.560 54 N N -0.736 117.933 118.700 -0.051 0.000 2.461 54 N HA 0.078 4.819 4.740 0.001 0.000 0.188 54 N C 0.942 176.462 175.510 0.016 0.000 1.134 54 N CA 0.955 53.994 53.050 -0.019 0.000 0.878 54 N CB 0.111 38.588 38.487 -0.018 0.000 0.972 54 N HN 0.176 nan 8.380 nan 0.000 0.456 55 S N -1.269 114.451 115.700 0.033 0.000 3.127 55 S HA -0.154 4.317 4.470 0.001 0.000 0.281 55 S C 0.749 175.392 174.600 0.072 0.000 1.293 55 S CA 0.993 59.232 58.200 0.064 0.000 1.156 55 S CB -1.942 61.299 63.200 0.069 0.000 1.389 55 S HN 0.494 nan 8.310 nan 0.000 0.672 56 L N -1.018 120.250 121.223 0.074 0.000 2.418 56 L HA 0.167 4.508 4.340 0.001 0.000 0.218 56 L C 0.768 177.715 176.870 0.127 0.000 1.125 56 L CA 0.944 55.832 54.840 0.081 0.000 0.835 56 L CB -0.052 42.045 42.059 0.063 0.000 0.953 56 L HN 0.504 nan 8.230 nan 0.000 0.454 57 Y N 1.321 121.626 120.300 0.009 0.000 2.328 57 Y HA 0.400 4.951 4.550 0.001 0.000 0.336 57 Y C 0.093 176.006 175.900 0.022 0.000 0.960 57 Y CA -1.107 57.000 58.100 0.012 0.000 1.134 57 Y CB 1.300 39.753 38.460 -0.012 0.000 1.166 57 Y HN -0.064 nan 8.280 nan 0.000 0.464 58 T N 1.903 116.159 114.554 -0.497 0.000 2.907 58 T HA 0.856 5.207 4.350 0.001 0.000 0.292 58 T C -0.716 173.461 174.700 -0.872 0.000 1.043 58 T CA -0.468 61.325 62.100 -0.512 0.000 1.003 58 T CB 1.518 70.265 68.868 -0.202 0.000 1.084 58 T HN 0.811 nan 8.240 nan 0.000 0.483 59 S N 0.882 116.128 115.700 -0.756 0.000 2.596 59 S HA 0.808 5.279 4.470 0.001 0.000 0.270 59 S C -1.994 172.235 174.600 -0.618 0.000 1.155 59 S CA -0.990 56.925 58.200 -0.475 0.000 0.827 59 S CB 1.076 64.252 63.200 -0.039 0.000 1.130 59 S HN 0.863 nan 8.310 nan 0.000 0.467 60 Y N -0.219 120.163 120.300 0.137 0.000 2.544 60 Y HA 0.660 5.211 4.550 0.001 0.000 0.342 60 Y C -2.719 173.157 175.900 -0.040 0.000 1.062 60 Y CA -1.882 56.134 58.100 -0.139 0.000 1.023 60 Y CB 1.759 40.156 38.460 -0.105 0.000 1.308 60 Y HN 0.555 nan 8.280 nan 0.000 0.457 61 P HA 0.095 nan 4.420 nan 0.000 0.276 61 P C -0.143 177.187 177.300 0.051 0.000 1.244 61 P CA -0.098 63.075 63.100 0.122 0.000 0.801 61 P CB 1.360 33.113 31.700 0.087 0.000 1.006 62 D N 0.382 120.826 120.400 0.074 0.000 2.182 62 D HA -0.148 4.493 4.640 0.001 0.000 0.201 62 D C 1.875 178.154 176.300 -0.035 0.000 0.986 62 D CA 1.897 55.915 54.000 0.029 0.000 0.847 62 D CB -0.432 40.396 40.800 0.047 0.000 0.942 62 D HN 0.479 nan 8.370 nan 0.000 0.467 63 S N 0.349 116.019 115.700 -0.051 0.000 2.440 63 S HA -0.136 4.334 4.470 0.001 0.000 0.238 63 S C 2.014 176.477 174.600 -0.228 0.000 1.010 63 S CA 1.529 59.666 58.200 -0.104 0.000 0.972 63 S CB -0.270 62.881 63.200 -0.081 0.000 0.774 63 S HN 0.281 nan 8.310 nan 0.000 0.501 64 V N -3.032 116.693 119.914 -0.314 0.000 3.562 64 V HA 0.435 4.556 4.120 0.001 0.000 0.270 64 V C 0.525 176.365 176.094 -0.423 0.000 1.418 64 V CA -0.436 61.501 62.300 -0.605 0.000 1.033 64 V CB -0.698 30.442 31.823 -1.139 0.000 0.820 64 V HN 0.282 nan 8.190 nan 0.000 0.441 65 K N 1.477 121.735 120.400 -0.237 0.000 2.511 65 K HA 0.327 4.647 4.320 0.001 0.000 0.280 65 K C 1.339 177.823 176.600 -0.194 0.000 1.008 65 K CA 1.489 57.654 56.287 -0.202 0.000 1.050 65 K CB 0.088 32.572 32.500 -0.027 0.000 0.889 65 K HN 0.865 nan 8.250 nan 0.000 0.484 66 G N 3.958 112.614 108.800 -0.240 0.000 2.284 66 G HA2 -0.295 3.666 3.960 0.001 0.000 0.230 66 G HA3 -0.295 3.666 3.960 0.001 0.000 0.230 66 G C 0.931 175.758 174.900 -0.122 0.000 1.021 66 G CA 0.363 45.375 45.100 -0.147 0.000 0.619 66 G HN 0.701 nan 8.290 nan 0.000 0.510 67 R N -1.103 119.329 120.500 -0.112 0.000 2.221 67 R HA 0.385 4.726 4.340 0.001 0.000 0.195 67 R C 0.084 176.502 176.300 0.196 0.000 0.956 67 R CA 0.227 56.350 56.100 0.038 0.000 1.064 67 R CB 0.342 30.690 30.300 0.080 0.000 1.049 67 R HN 0.258 nan 8.270 nan 0.000 0.534 68 F N 1.110 120.880 119.950 -0.300 0.000 2.443 68 F HA 0.357 4.885 4.527 0.001 0.000 0.335 68 F C 0.043 175.617 175.800 -0.378 0.000 1.104 68 F CA -0.962 56.872 58.000 -0.277 0.000 1.013 68 F CB 2.016 40.901 39.000 -0.191 0.000 1.136 68 F HN -0.286 nan 8.300 nan 0.000 0.470 69 T N 5.075 119.620 114.554 -0.015 0.000 2.864 69 T HA 0.418 4.769 4.350 0.001 0.000 0.299 69 T C -0.272 174.563 174.700 0.224 0.000 1.011 69 T CA -0.367 61.791 62.100 0.098 0.000 0.975 69 T CB 1.026 69.912 68.868 0.031 0.000 0.962 69 T HN 0.472 nan 8.240 nan 0.000 0.448 70 I N 3.912 124.749 120.570 0.445 0.000 2.474 70 I HA 0.559 4.730 4.170 0.001 0.000 0.287 70 I C 0.269 176.574 176.117 0.313 0.000 1.048 70 I CA 0.421 61.954 61.300 0.388 0.000 1.383 70 I CB 0.501 38.747 38.000 0.411 0.000 1.412 70 I HN 0.794 nan 8.210 nan 0.000 0.531 71 S N 6.963 122.869 115.700 0.343 0.000 2.656 71 S HA 0.809 5.280 4.470 0.001 0.000 0.273 71 S C -0.905 173.930 174.600 0.391 0.000 1.168 71 S CA -1.023 57.364 58.200 0.311 0.000 0.817 71 S CB 2.117 65.470 63.200 0.255 0.000 1.146 71 S HN 0.885 nan 8.310 nan 0.000 0.475 72 R N -0.194 120.516 120.500 0.349 0.000 2.734 72 R HA 0.765 5.106 4.340 0.001 0.000 0.271 72 R C -2.306 174.200 176.300 0.343 0.000 1.021 72 R CA -0.771 55.541 56.100 0.354 0.000 0.893 72 R CB 1.288 31.758 30.300 0.284 0.000 1.244 72 R HN 0.543 nan 8.270 nan 0.000 0.464 73 D N 0.399 121.009 120.400 0.349 0.000 2.358 73 D HA 0.251 4.892 4.640 0.001 0.000 0.253 73 D C -0.492 175.969 176.300 0.269 0.000 1.288 73 D CA -0.500 53.669 54.000 0.281 0.000 0.950 73 D CB 1.211 42.203 40.800 0.319 0.000 1.197 73 D HN 0.573 nan 8.370 nan 0.000 0.550 74 N N 1.803 120.654 118.700 0.252 0.000 2.244 74 N HA -0.087 4.653 4.740 0.001 0.000 0.183 74 N C 1.596 177.217 175.510 0.184 0.000 1.016 74 N CA 1.012 54.239 53.050 0.296 0.000 0.866 74 N CB 0.063 38.633 38.487 0.139 0.000 0.980 74 N HN 0.509 nan 8.380 nan 0.000 0.430 75 A N 0.699 123.588 122.820 0.115 0.000 2.121 75 A HA -0.039 4.282 4.320 0.001 0.000 0.218 75 A C 1.965 179.577 177.584 0.046 0.000 1.154 75 A CA 1.069 53.146 52.037 0.067 0.000 0.679 75 A CB -0.068 18.966 19.000 0.055 0.000 0.795 75 A HN 0.162 nan 8.150 nan 0.000 0.458 76 K N -1.562 118.873 120.400 0.057 0.000 2.354 76 K HA 0.069 4.390 4.320 0.001 0.000 0.194 76 K C -0.264 176.282 176.600 -0.090 0.000 1.038 76 K CA 0.214 56.509 56.287 0.014 0.000 1.052 76 K CB 0.262 32.805 32.500 0.072 0.000 0.861 76 K HN 0.399 nan 8.250 nan 0.000 0.535 77 N N 1.834 120.458 118.700 -0.126 0.000 2.735 77 N HA -0.152 4.589 4.740 0.001 0.000 0.248 77 N C -1.429 173.606 175.510 -0.793 0.000 1.083 77 N CA 0.580 53.325 53.050 -0.508 0.000 0.703 77 N CB -1.078 37.149 38.487 -0.435 0.000 1.005 77 N HN 0.199 nan 8.380 nan 0.000 0.550 78 N N 0.271 118.678 118.700 -0.489 0.000 2.342 78 N HA 0.511 5.252 4.740 0.001 0.000 0.293 78 N C -0.864 174.393 175.510 -0.422 0.000 1.026 78 N CA -0.529 52.197 53.050 -0.541 0.000 0.857 78 N CB 1.671 39.830 38.487 -0.546 0.000 1.256 78 N HN 0.167 nan 8.380 nan 0.000 0.484 79 L N 2.858 123.857 121.223 -0.373 0.000 2.309 79 L HA 0.538 4.879 4.340 0.001 0.000 0.282 79 L C -1.383 175.409 176.870 -0.130 0.000 1.036 79 L CA -0.347 54.457 54.840 -0.059 0.000 0.806 79 L CB 0.478 42.568 42.059 0.052 0.000 1.220 79 L HN 0.411 nan 8.230 nan 0.000 0.429 80 Y N 4.478 125.033 120.300 0.425 0.000 2.562 80 Y HA 0.719 5.270 4.550 0.001 0.000 0.343 80 Y C -0.869 175.211 175.900 0.300 0.000 1.025 80 Y CA -0.969 57.330 58.100 0.332 0.000 1.082 80 Y CB 1.864 40.413 38.460 0.148 0.000 1.264 80 Y HN 0.458 nan 8.280 nan 0.000 0.478 81 L N 2.422 123.668 121.223 0.039 0.000 2.504 81 L HA 0.451 4.792 4.340 0.001 0.000 0.265 81 L C -1.130 175.525 176.870 -0.358 0.000 0.975 81 L CA -0.579 54.060 54.840 -0.334 0.000 0.864 81 L CB 1.504 42.874 42.059 -1.148 0.000 1.212 81 L HN 0.661 nan 8.230 nan 0.000 0.416 82 Q N 4.470 124.137 119.800 -0.222 0.000 2.288 82 Q HA 0.634 4.975 4.340 0.001 0.000 0.258 82 Q C -1.329 174.434 176.000 -0.395 0.000 0.957 82 Q CA 0.575 56.227 55.803 -0.251 0.000 0.919 82 Q CB 1.037 29.692 28.738 -0.138 0.000 1.185 82 Q HN 0.669 nan 8.270 nan 0.000 0.408 83 M N 2.685 121.996 119.600 -0.482 0.000 2.259 83 M HA 0.489 4.970 4.480 0.001 0.000 0.304 83 M C -0.923 175.215 176.300 -0.269 0.000 1.019 83 M CA -0.585 54.338 55.300 -0.628 0.000 0.922 83 M CB 2.312 34.301 32.600 -1.017 0.000 1.600 83 M HN 0.800 nan 8.290 nan 0.000 0.433 84 S N 0.541 116.191 115.700 -0.084 0.000 2.632 84 S HA 0.704 5.174 4.470 0.001 0.000 0.289 84 S C 0.093 174.710 174.600 0.028 0.000 1.115 84 S CA -0.245 57.933 58.200 -0.036 0.000 0.889 84 S CB 1.720 64.894 63.200 -0.044 0.000 1.116 84 S HN 1.169 nan 8.310 nan 0.000 0.486 85 S N -0.037 115.666 115.700 0.005 0.000 3.378 85 S HA -0.186 4.285 4.470 0.001 0.000 0.365 85 S C -0.045 174.581 174.600 0.043 0.000 0.951 85 S CA 0.368 58.578 58.200 0.016 0.000 1.274 85 S CB -2.416 60.789 63.200 0.009 0.000 0.915 85 S HN 0.840 nan 8.310 nan 0.000 0.513 86 L N 1.420 122.669 121.223 0.043 0.000 2.439 86 L HA 0.501 4.842 4.340 0.001 0.000 0.269 86 L C 1.276 178.180 176.870 0.057 0.000 1.179 86 L CA -0.159 54.724 54.840 0.072 0.000 0.828 86 L CB 0.337 42.418 42.059 0.037 0.000 1.106 86 L HN 0.441 nan 8.230 nan 0.000 0.467 87 R N 0.288 120.832 120.500 0.073 0.000 2.888 87 R HA 0.249 4.589 4.340 0.001 0.000 0.264 87 R C 0.933 177.277 176.300 0.074 0.000 1.045 87 R CA -0.229 55.904 56.100 0.056 0.000 0.962 87 R CB 1.346 31.670 30.300 0.039 0.000 1.210 87 R HN 0.690 nan 8.270 nan 0.000 0.479 88 S N 0.017 115.755 115.700 0.062 0.000 2.423 88 S HA -0.242 4.229 4.470 0.001 0.000 0.238 88 S C 1.288 175.940 174.600 0.086 0.000 1.028 88 S CA 1.991 60.236 58.200 0.075 0.000 1.000 88 S CB -0.346 62.886 63.200 0.053 0.000 0.797 88 S HN 0.726 nan 8.310 nan 0.000 0.487 89 E N 0.917 121.161 120.200 0.073 0.000 2.338 89 E HA -0.153 4.198 4.350 0.001 0.000 0.197 89 E C 0.880 177.544 176.600 0.107 0.000 1.007 89 E CA 1.215 57.658 56.400 0.071 0.000 0.849 89 E CB -0.343 29.383 29.700 0.042 0.000 0.774 89 E HN 0.570 nan 8.360 nan 0.000 0.506 90 D N 1.108 121.598 120.400 0.151 0.000 2.346 90 D HA -0.010 4.631 4.640 0.001 0.000 0.206 90 D C 0.084 176.569 176.300 0.308 0.000 1.001 90 D CA 0.418 54.577 54.000 0.265 0.000 0.871 90 D CB 0.122 41.103 40.800 0.302 0.000 0.943 90 D HN 0.043 nan 8.370 nan 0.000 0.518 91 T N 1.773 116.452 114.554 0.208 0.000 2.778 91 T HA 0.350 4.701 4.350 0.001 0.000 0.282 91 T C 0.208 175.032 174.700 0.206 0.000 0.983 91 T CA 0.195 62.416 62.100 0.202 0.000 1.193 91 T CB 0.452 69.417 68.868 0.162 0.000 0.938 91 T HN 0.165 nan 8.240 nan 0.000 0.523 92 A N 3.464 126.441 122.820 0.262 0.000 2.544 92 A HA 0.597 4.918 4.320 0.001 0.000 0.291 92 A C -1.654 176.041 177.584 0.185 0.000 1.055 92 A CA -0.935 51.192 52.037 0.149 0.000 0.651 92 A CB 0.764 19.726 19.000 -0.063 0.000 1.296 92 A HN 0.656 nan 8.150 nan 0.000 0.431 93 L N 1.119 122.364 121.223 0.036 0.000 2.278 93 L HA 0.643 4.984 4.340 0.001 0.000 0.287 93 L C -1.498 175.268 176.870 -0.174 0.000 1.072 93 L CA 0.004 54.808 54.840 -0.060 0.000 0.819 93 L CB -0.122 41.844 42.059 -0.155 0.000 1.176 93 L HN 0.506 nan 8.230 nan 0.000 0.435 94 Y N 5.516 125.699 120.300 -0.194 0.000 2.353 94 Y HA 0.443 4.994 4.550 0.001 0.000 0.340 94 Y C -0.475 175.419 175.900 -0.011 0.000 0.972 94 Y CA -0.112 57.981 58.100 -0.011 0.000 1.157 94 Y CB 0.802 39.272 38.460 0.015 0.000 1.157 94 Y HN 0.422 nan 8.280 nan 0.000 0.495 95 F N 2.107 122.285 119.950 0.380 0.000 2.421 95 F HA 0.377 4.904 4.527 0.001 0.000 0.337 95 F C 0.335 176.198 175.800 0.106 0.000 1.105 95 F CA -0.857 57.312 58.000 0.281 0.000 1.049 95 F CB 0.842 40.031 39.000 0.316 0.000 1.139 95 F HN 0.392 nan 8.300 nan 0.000 0.479 96 c N 3.637 122.242 118.600 0.008 0.000 2.527 96 c HA 0.865 5.435 4.570 0.001 0.000 0.396 96 c C -0.055 173.815 174.090 -0.367 0.000 1.289 96 c CA -0.239 55.748 56.329 -0.571 0.000 2.047 96 c CB -1.201 40.973 42.510 -0.561 0.000 2.568 96 c HN 0.895 nan 8.230 nan 0.000 0.573 97 A N 6.192 128.704 122.820 -0.514 0.000 2.488 97 A HA 0.656 4.977 4.320 0.001 0.000 0.298 97 A C -0.637 176.768 177.584 -0.298 0.000 1.044 97 A CA -0.601 51.104 52.037 -0.554 0.000 0.693 97 A CB 0.859 19.171 19.000 -1.147 0.000 1.272 97 A HN 0.933 nan 8.150 nan 0.000 0.402 98 R N 1.503 121.870 120.500 -0.223 0.000 2.347 98 R HA 0.227 4.568 4.340 0.001 0.000 0.304 98 R C -1.225 175.110 176.300 0.057 0.000 1.072 98 R CA -0.131 55.897 56.100 -0.120 0.000 0.980 98 R CB 0.215 30.296 30.300 -0.365 0.000 0.986 98 R HN 0.807 nan 8.270 nan 0.000 0.448 99 H N 4.153 123.232 119.070 0.015 0.000 2.718 99 H HA 0.279 4.836 4.556 0.001 0.000 0.295 99 H C -1.043 174.190 175.328 -0.158 0.000 1.051 99 H CA -0.862 55.195 56.048 0.014 0.000 1.260 99 H CB 0.409 30.257 29.762 0.144 0.000 1.403 99 H HN 0.833 nan 8.280 nan 0.000 0.488 100 D N 1.961 122.242 120.400 -0.198 0.000 3.309 100 D HA 0.221 4.862 4.640 0.001 0.000 0.335 100 D C -0.946 174.871 176.300 -0.805 0.000 1.393 100 D CA -0.512 53.240 54.000 -0.414 0.000 0.963 100 D CB 1.022 41.752 40.800 -0.117 0.000 1.431 100 D HN 0.332 nan 8.370 nan 0.000 0.583 101 D N -2.730 117.321 120.400 -0.581 0.000 2.727 101 D HA 0.280 4.921 4.640 0.001 0.000 0.264 101 D C 1.001 177.315 176.300 0.024 0.000 1.101 101 D CA -0.607 53.178 54.000 -0.357 0.000 1.122 101 D CB 0.456 41.285 40.800 0.049 0.000 1.390 101 D HN 0.469 nan 8.370 nan 0.000 0.606 102 Y N 0.163 120.642 120.300 0.298 0.000 1.938 102 Y HA -0.286 4.265 4.550 0.001 0.000 0.253 102 Y C 1.055 177.120 175.900 0.275 0.000 1.163 102 Y CA 1.539 59.859 58.100 0.366 0.000 1.086 102 Y CB -0.615 38.053 38.460 0.348 0.000 0.928 102 Y HN 0.334 nan 8.280 nan 0.000 0.493 103 Y N 0.470 120.199 120.300 -0.951 0.000 2.610 103 Y HA 0.435 4.986 4.550 0.001 0.000 0.254 103 Y C 1.123 176.516 175.900 -0.844 0.000 1.110 103 Y CA -0.656 57.051 58.100 -0.654 0.000 1.238 103 Y CB 0.770 38.992 38.460 -0.395 0.000 1.322 103 Y HN 0.364 nan 8.280 nan 0.000 0.547 104 G N 0.113 108.273 108.800 -1.066 0.000 2.528 104 G HA2 0.298 4.259 3.960 0.001 0.000 0.289 104 G HA3 0.298 4.259 3.960 0.001 0.000 0.289 104 G C 0.586 175.255 174.900 -0.386 0.000 1.192 104 G CA -0.399 44.362 45.100 -0.564 0.000 0.921 104 G HN -0.056 nan 8.290 nan 0.000 0.512 105 K N -0.039 120.147 120.400 -0.357 0.000 2.358 105 K HA 0.181 4.502 4.320 0.001 0.000 0.200 105 K C 0.788 177.114 176.600 -0.456 0.000 1.030 105 K CA -0.071 55.971 56.287 -0.409 0.000 1.097 105 K CB 0.623 32.875 32.500 -0.413 0.000 0.862 105 K HN 0.275 nan 8.250 nan 0.000 0.534 106 S N 4.040 119.412 115.700 -0.546 0.000 2.510 106 S HA 0.126 4.597 4.470 0.001 0.000 0.279 106 S C -2.365 171.531 174.600 -1.172 0.000 1.284 106 S CA -0.823 56.859 58.200 -0.865 0.000 1.059 106 S CB 0.664 63.246 63.200 -1.030 0.000 0.901 106 S HN 0.076 nan 8.310 nan 0.000 0.491 107 P HA 0.137 nan 4.420 nan 0.000 0.263 107 P C -0.702 176.026 177.300 -0.955 0.000 1.601 107 P CA 0.160 62.573 63.100 -1.145 0.000 1.161 107 P CB -0.299 30.707 31.700 -1.157 0.000 1.730 108 Y N 1.791 121.742 120.300 -0.581 0.000 2.581 108 Y HA 0.159 4.710 4.550 0.001 0.000 0.271 108 Y C 1.421 177.163 175.900 -0.262 0.000 1.100 108 Y CA -0.185 57.689 58.100 -0.377 0.000 1.281 108 Y CB 0.267 38.543 38.460 -0.307 0.000 1.237 108 Y HN 0.185 nan 8.280 nan 0.000 0.514 109 F N -4.565 115.328 119.950 -0.095 0.000 3.142 109 F HA 0.377 4.905 4.527 0.001 0.000 0.376 109 F C -1.067 174.446 175.800 -0.477 0.000 1.161 109 F CA -1.674 56.105 58.000 -0.367 0.000 0.988 109 F CB -0.547 38.400 39.000 -0.088 0.000 1.457 109 F HN -0.176 nan 8.300 nan 0.000 0.516 110 F N 3.226 123.274 119.950 0.164 0.000 2.145 110 F HA -0.051 4.477 4.527 0.001 0.000 0.458 110 F C 0.482 176.364 175.800 0.136 0.000 1.218 110 F CA -0.190 57.760 58.000 -0.083 0.000 1.489 110 F CB -1.744 36.961 39.000 -0.491 0.000 2.341 110 F HN 0.383 nan 8.300 nan 0.000 0.736 111 D N -0.249 120.286 120.400 0.226 0.000 2.407 111 D HA 0.389 5.030 4.640 0.001 0.000 0.208 111 D C 0.167 176.551 176.300 0.139 0.000 1.083 111 D CA 0.341 54.487 54.000 0.245 0.000 0.844 111 D CB 0.619 41.558 40.800 0.231 0.000 0.967 111 D HN 0.241 nan 8.370 nan 0.000 0.506 112 V N 0.731 120.655 119.914 0.017 0.000 2.668 112 V HA 0.422 4.543 4.120 0.001 0.000 0.304 112 V C -1.453 174.636 176.094 -0.009 0.000 1.071 112 V CA -0.942 61.373 62.300 0.025 0.000 0.894 112 V CB 1.831 33.552 31.823 -0.169 0.000 1.008 112 V HN 0.005 nan 8.190 nan 0.000 0.425 113 W N 1.842 123.099 121.300 -0.072 0.000 2.706 113 W HA 0.778 5.439 4.660 0.001 0.000 0.346 113 W C 0.716 177.244 176.519 0.015 0.000 1.071 113 W CA -0.544 56.762 57.345 -0.066 0.000 1.206 113 W CB 1.557 30.912 29.460 -0.177 0.000 1.413 113 W HN 0.783 nan 8.180 nan 0.000 0.542 114 G N 0.291 109.285 108.800 0.324 0.000 2.616 114 G HA2 0.432 4.393 3.960 0.001 0.000 0.268 114 G HA3 0.432 4.393 3.960 0.001 0.000 0.268 114 G C 0.673 175.842 174.900 0.447 0.000 1.213 114 G CA -0.091 45.185 45.100 0.294 0.000 0.926 114 G HN 0.711 nan 8.290 nan 0.000 0.523 115 A N -1.013 121.979 122.820 0.287 0.000 2.066 115 A HA 0.505 4.826 4.320 0.001 0.000 0.218 115 A C 1.516 179.221 177.584 0.202 0.000 1.157 115 A CA 1.593 53.793 52.037 0.271 0.000 0.670 115 A CB -0.861 18.221 19.000 0.136 0.000 0.804 115 A HN 2.572 nan 8.150 nan 0.000 0.453 116 G N -2.644 106.189 108.800 0.056 0.000 2.675 116 G HA2 0.211 4.172 3.960 0.001 0.000 0.686 116 G HA3 0.211 4.172 3.960 0.001 0.000 0.686 116 G C -0.393 174.436 174.900 -0.118 0.000 1.215 116 G CA -0.181 44.717 45.100 -0.337 0.000 0.777 116 G HN 0.887 nan 8.290 nan 0.000 0.638 117 T N 0.546 115.064 114.554 -0.061 0.000 2.876 117 T HA 0.723 5.074 4.350 0.001 0.000 0.289 117 T C 0.413 175.107 174.700 -0.010 0.000 1.014 117 T CA 0.305 62.395 62.100 -0.017 0.000 0.986 117 T CB 1.271 70.149 68.868 0.017 0.000 1.021 117 T HN 0.883 nan 8.240 nan 0.000 0.458 118 T N 3.701 118.241 114.554 -0.024 0.000 2.780 118 T HA 0.510 4.861 4.350 0.001 0.000 0.294 118 T C -0.385 174.305 174.700 -0.016 0.000 0.949 118 T CA -0.358 61.744 62.100 0.004 0.000 1.074 118 T CB 0.705 69.563 68.868 -0.016 0.000 0.910 118 T HN 0.419 nan 8.240 nan 0.000 0.501 119 V N 3.613 123.549 119.914 0.037 0.000 2.448 119 V HA 0.676 4.797 4.120 0.001 0.000 0.295 119 V C 0.286 176.413 176.094 0.056 0.000 1.025 119 V CA -0.761 61.511 62.300 -0.047 0.000 0.859 119 V CB 1.866 33.511 31.823 -0.296 0.000 0.988 119 V HN 0.987 nan 8.190 nan 0.000 0.431 120 T N 3.352 117.927 114.554 0.035 0.000 2.881 120 T HA 0.735 5.086 4.350 0.001 0.000 0.291 120 T C -0.530 174.229 174.700 0.100 0.000 0.990 120 T CA -0.207 61.950 62.100 0.095 0.000 0.976 120 T CB 1.313 70.246 68.868 0.108 0.000 0.970 120 T HN 1.010 nan 8.240 nan 0.000 0.438 121 A N 3.809 126.697 122.820 0.114 0.000 2.253 121 A HA 0.745 5.066 4.320 0.001 0.000 0.316 121 A C 0.126 177.779 177.584 0.114 0.000 1.327 121 A CA -0.597 51.496 52.037 0.094 0.000 0.917 121 A CB 0.519 19.563 19.000 0.075 0.000 1.162 121 A HN 0.895 nan 8.150 nan 0.000 0.535 122 S N 0.682 116.455 115.700 0.121 0.000 2.533 122 S HA 0.464 4.935 4.470 0.001 0.000 0.271 122 S C 0.740 175.355 174.600 0.026 0.000 1.143 122 S CA 0.144 58.399 58.200 0.091 0.000 0.891 122 S CB 1.367 64.693 63.200 0.209 0.000 1.105 122 S HN 1.211 nan 8.310 nan 0.000 0.468 123 S N 2.015 117.687 115.700 -0.047 0.000 2.575 123 S HA 0.415 4.886 4.470 0.001 0.000 0.215 123 S C 0.812 175.328 174.600 -0.140 0.000 0.966 123 S CA 0.099 58.260 58.200 -0.064 0.000 0.911 123 S CB -0.106 63.061 63.200 -0.055 0.000 0.780 123 S HN 0.988 nan 8.310 nan 0.000 0.514 124 A N 1.950 124.587 122.820 -0.305 0.000 2.445 124 A HA 0.429 4.750 4.320 0.001 0.000 0.242 124 A C 0.205 177.597 177.584 -0.319 0.000 1.075 124 A CA -0.252 51.453 52.037 -0.553 0.000 0.777 124 A CB 0.209 18.392 19.000 -1.361 0.000 1.013 124 A HN 0.507 nan 8.150 nan 0.000 0.493 125 K N 1.062 121.362 120.400 -0.168 0.000 2.138 125 K HA 0.406 4.727 4.320 0.001 0.000 0.263 125 K C -0.398 176.340 176.600 0.231 0.000 0.965 125 K CA -0.441 55.879 56.287 0.054 0.000 0.868 125 K CB 1.350 33.864 32.500 0.025 0.000 1.083 125 K HN 0.662 nan 8.250 nan 0.000 0.443 126 T N 2.517 117.251 114.554 0.302 0.000 2.822 126 T HA 0.020 4.371 4.350 0.001 0.000 0.288 126 T C -0.207 174.645 174.700 0.254 0.000 0.991 126 T CA 0.375 62.670 62.100 0.325 0.000 1.176 126 T CB -0.101 68.889 68.868 0.204 0.000 0.951 126 T HN 0.466 nan 8.240 nan 0.000 0.526 127 T N 6.487 121.229 114.554 0.312 0.000 2.921 127 T HA 0.460 4.811 4.350 0.001 0.000 0.297 127 T C -2.626 172.198 174.700 0.207 0.000 1.013 127 T CA -1.318 60.910 62.100 0.213 0.000 0.990 127 T CB 2.107 71.073 68.868 0.164 0.000 1.023 127 T HN 0.284 nan 8.240 nan 0.000 0.447 128 P HA 0.298 nan 4.420 nan 0.000 0.274 128 P C -2.714 174.586 177.300 -0.001 0.000 1.231 128 P CA -1.641 61.511 63.100 0.087 0.000 0.790 128 P CB -0.239 31.510 31.700 0.081 0.000 0.951 129 P HA 0.106 nan 4.420 nan 0.000 0.274 129 P C -0.396 176.844 177.300 -0.100 0.000 1.231 129 P CA -0.035 63.037 63.100 -0.047 0.000 0.790 129 P CB 0.469 32.072 31.700 -0.160 0.000 0.951 130 S N 0.590 116.201 115.700 -0.148 0.000 2.475 130 S HA 0.311 4.781 4.470 0.001 0.000 0.281 130 S C -0.016 174.236 174.600 -0.579 0.000 1.198 130 S CA -0.568 57.403 58.200 -0.382 0.000 1.063 130 S CB 0.409 63.339 63.200 -0.451 0.000 0.972 130 S HN 0.173 nan 8.310 nan 0.000 0.486 131 V N 5.312 124.907 119.914 -0.532 0.000 2.328 131 V HA 0.376 4.497 4.120 0.001 0.000 0.278 131 V C -1.213 174.654 176.094 -0.379 0.000 1.021 131 V CA -0.630 61.441 62.300 -0.382 0.000 0.838 131 V CB -0.143 31.552 31.823 -0.212 0.000 0.999 131 V HN 0.736 nan 8.190 nan 0.000 0.447 132 Y N 6.331 126.645 120.300 0.024 0.000 2.377 132 Y HA 0.592 5.143 4.550 0.001 0.000 0.339 132 Y C -2.181 173.750 175.900 0.051 0.000 1.011 132 Y CA -3.430 54.692 58.100 0.036 0.000 1.093 132 Y CB 1.662 40.146 38.460 0.040 0.000 1.201 132 Y HN 0.404 nan 8.280 nan 0.000 0.455 133 P HA 0.197 nan 4.420 nan 0.000 0.284 133 P C -1.073 176.326 177.300 0.165 0.000 1.253 133 P CA -0.331 62.877 63.100 0.180 0.000 0.800 133 P CB 1.461 33.263 31.700 0.169 0.000 0.961 134 L N 2.697 124.011 121.223 0.152 0.000 2.301 134 L HA 0.590 4.931 4.340 0.001 0.000 0.278 134 L C 0.344 177.237 176.870 0.038 0.000 1.022 134 L CA -0.721 54.177 54.840 0.096 0.000 0.854 134 L CB 0.306 42.423 42.059 0.096 0.000 1.226 134 L HN 0.443 nan 8.230 nan 0.000 0.429 135 A N 5.778 128.626 122.820 0.046 0.000 2.355 135 A HA 0.974 5.295 4.320 0.001 0.000 0.324 135 A C -2.435 175.167 177.584 0.029 0.000 1.117 135 A CA -1.264 50.786 52.037 0.021 0.000 0.785 135 A CB 0.811 19.921 19.000 0.183 0.000 1.254 135 A HN 0.483 nan 8.150 nan 0.000 0.453 136 P HA 0.220 nan 4.420 nan 0.000 0.271 136 P C 0.584 177.933 177.300 0.081 0.000 1.218 136 P CA 0.255 63.376 63.100 0.035 0.000 0.780 136 P CB 0.410 32.129 31.700 0.032 0.000 0.901 137 G N 1.784 110.617 108.800 0.054 0.000 2.238 137 G HA2 -0.088 3.873 3.960 0.001 0.000 0.234 137 G HA3 -0.088 3.873 3.960 0.001 0.000 0.234 137 G C 1.177 176.116 174.900 0.066 0.000 1.181 137 G CA -0.133 44.999 45.100 0.052 0.000 0.871 137 G HN 0.468 nan 8.290 nan 0.000 0.490 138 S N 1.580 117.315 115.700 0.058 0.000 2.407 138 S HA -0.098 4.372 4.470 0.001 0.000 0.235 138 S C 1.730 176.359 174.600 0.049 0.000 1.036 138 S CA 1.562 59.796 58.200 0.057 0.000 1.013 138 S CB -0.002 63.223 63.200 0.042 0.000 0.820 138 S HN 1.202 nan 8.310 nan 0.000 0.476 139 A N 0.141 122.986 122.820 0.041 0.000 3.253 139 A HA 0.754 5.074 4.320 0.001 0.000 0.290 139 A C -0.136 177.468 177.584 0.034 0.000 0.950 139 A CA -0.221 51.836 52.037 0.034 0.000 0.986 139 A CB 0.242 19.257 19.000 0.024 0.000 1.104 139 A HN 0.350 nan 8.150 nan 0.000 0.481 140 A N 0.031 122.878 122.820 0.044 0.000 2.374 140 A HA 0.724 5.045 4.320 0.001 0.000 0.317 140 A C -0.329 177.283 177.584 0.046 0.000 1.094 140 A CA -0.605 51.456 52.037 0.040 0.000 0.765 140 A CB 0.734 19.757 19.000 0.039 0.000 1.268 140 A HN 0.431 nan 8.150 nan 0.000 0.438 141 Q N 1.169 120.990 119.800 0.035 0.000 2.330 141 Q HA 0.373 4.714 4.340 0.001 0.000 0.279 141 Q C 0.629 176.654 176.000 0.042 0.000 1.024 141 Q CA 0.892 56.716 55.803 0.035 0.000 0.900 141 Q CB 0.598 29.351 28.738 0.025 0.000 1.221 141 Q HN 0.816 nan 8.270 nan 0.000 0.396 142 T N 0.205 114.789 114.554 0.049 0.000 2.936 142 T HA 0.583 4.934 4.350 0.001 0.000 0.282 142 T C 0.134 174.855 174.700 0.035 0.000 1.003 142 T CA -0.970 61.161 62.100 0.051 0.000 1.005 142 T CB 1.051 69.967 68.868 0.080 0.000 1.097 142 T HN 0.669 nan 8.240 nan 0.000 0.532 143 N N 0.239 118.957 118.700 0.029 0.000 3.245 143 N HA 0.165 4.906 4.740 0.001 0.000 0.333 143 N C 1.535 177.059 175.510 0.023 0.000 1.403 143 N CA -0.081 52.982 53.050 0.021 0.000 0.648 143 N CB -0.187 38.308 38.487 0.014 0.000 1.572 143 N HN 0.634 nan 8.380 nan 0.000 0.516 144 S N -0.716 114.994 115.700 0.016 0.000 2.428 144 S HA 0.122 4.593 4.470 0.001 0.000 0.230 144 S C 0.913 175.521 174.600 0.014 0.000 1.014 144 S CA 0.527 58.736 58.200 0.015 0.000 0.957 144 S CB -0.244 62.961 63.200 0.009 0.000 0.784 144 S HN 0.459 nan 8.310 nan 0.000 0.499 145 M N 1.352 120.957 119.600 0.008 0.000 2.464 145 M HA 0.558 5.039 4.480 0.001 0.000 0.308 145 M C -1.465 174.829 176.300 -0.011 0.000 1.127 145 M CA -0.604 54.693 55.300 -0.004 0.000 0.913 145 M CB 2.518 35.108 32.600 -0.018 0.000 1.689 145 M HN 0.031 nan 8.290 nan 0.000 0.445 146 V N 2.308 122.205 119.914 -0.029 0.000 2.513 146 V HA 0.566 4.687 4.120 0.001 0.000 0.299 146 V C -0.523 175.475 176.094 -0.160 0.000 1.035 146 V CA -0.041 62.218 62.300 -0.069 0.000 0.889 146 V CB 2.209 34.017 31.823 -0.025 0.000 0.988 146 V HN 0.924 nan 8.190 nan 0.000 0.440 147 T N 8.265 122.718 114.554 -0.168 0.000 2.795 147 T HA 0.643 4.993 4.350 0.001 0.000 0.282 147 T C -0.261 174.265 174.700 -0.289 0.000 0.980 147 T CA -0.125 61.855 62.100 -0.199 0.000 1.012 147 T CB 0.928 69.736 68.868 -0.101 0.000 0.936 147 T HN 0.527 nan 8.240 nan 0.000 0.457 148 L N 1.448 122.446 121.223 -0.374 0.000 2.211 148 L HA 0.999 5.340 4.340 0.001 0.000 0.259 148 L C 0.606 177.355 176.870 -0.201 0.000 1.031 148 L CA -1.101 53.515 54.840 -0.374 0.000 0.877 148 L CB 1.942 43.658 42.059 -0.573 0.000 1.457 148 L HN 0.821 nan 8.230 nan 0.000 0.466 149 G N -1.099 107.717 108.800 0.027 0.000 2.506 149 G HA2 0.494 4.455 3.960 0.001 0.000 0.292 149 G HA3 0.494 4.455 3.960 0.001 0.000 0.292 149 G C -2.330 172.847 174.900 0.462 0.000 1.425 149 G CA -0.374 44.916 45.100 0.317 0.000 0.788 149 G HN 0.567 nan 8.290 nan 0.000 0.490 150 c N -0.156 118.707 118.600 0.437 0.000 2.498 150 c HA 0.722 5.293 4.570 0.001 0.000 0.316 150 c C -0.342 173.851 174.090 0.172 0.000 1.209 150 c CA -0.594 55.855 56.329 0.201 0.000 1.518 150 c CB 0.808 43.297 42.510 -0.035 0.000 2.147 150 c HN 0.799 nan 8.230 nan 0.000 0.483 151 L N 4.654 125.973 121.223 0.160 0.000 2.272 151 L HA 0.728 5.069 4.340 0.001 0.000 0.289 151 L C -0.641 176.290 176.870 0.101 0.000 1.032 151 L CA 0.216 55.156 54.840 0.167 0.000 0.810 151 L CB 1.189 43.386 42.059 0.229 0.000 1.205 151 L HN 0.511 nan 8.230 nan 0.000 0.422 152 V N 5.691 125.666 119.914 0.101 0.000 2.326 152 V HA 0.487 4.608 4.120 0.001 0.000 0.281 152 V C -0.155 176.052 176.094 0.189 0.000 1.015 152 V CA -0.690 61.647 62.300 0.062 0.000 0.823 152 V CB 1.010 32.846 31.823 0.022 0.000 1.009 152 V HN 0.752 nan 8.190 nan 0.000 0.436 153 K N 2.954 123.422 120.400 0.113 0.000 2.324 153 K HA 0.651 4.972 4.320 0.001 0.000 0.253 153 K C 0.605 177.273 176.600 0.113 0.000 0.932 153 K CA 0.110 56.479 56.287 0.137 0.000 0.799 153 K CB 1.782 34.394 32.500 0.186 0.000 1.154 153 K HN 0.933 nan 8.250 nan 0.000 0.425 154 G N 3.187 112.017 108.800 0.050 0.000 2.248 154 G HA2 -0.258 3.703 3.960 0.001 0.000 0.263 154 G HA3 -0.258 3.703 3.960 0.001 0.000 0.263 154 G C -0.855 174.084 174.900 0.066 0.000 1.082 154 G CA 0.733 45.846 45.100 0.023 0.000 0.863 154 G HN 0.622 nan 8.290 nan 0.000 0.495 155 Y N -1.837 118.485 120.300 0.037 0.000 2.487 155 Y HA 0.881 5.432 4.550 0.001 0.000 0.337 155 Y C -0.515 175.523 175.900 0.231 0.000 1.076 155 Y CA -3.181 54.904 58.100 -0.025 0.000 1.115 155 Y CB 1.530 39.780 38.460 -0.349 0.000 1.235 155 Y HN 0.395 nan 8.280 nan 0.000 0.468 156 F N 4.161 124.264 119.950 0.255 0.000 2.628 156 F HA 0.671 5.199 4.527 0.001 0.000 0.309 156 F C -2.942 173.117 175.800 0.431 0.000 1.108 156 F CA -2.317 55.885 58.000 0.338 0.000 0.971 156 F CB 2.468 41.575 39.000 0.178 0.000 1.279 156 F HN 0.453 nan 8.300 nan 0.000 0.441 157 P HA 0.259 nan 4.420 nan 0.000 0.297 157 P C -1.104 176.167 177.300 -0.047 0.000 1.307 157 P CA -0.288 62.329 63.100 -0.806 0.000 0.773 157 P CB 1.052 32.244 31.700 -0.847 0.000 1.265 158 E N 0.185 120.243 120.200 -0.236 0.000 2.408 158 E HA 0.209 4.560 4.350 0.001 0.000 0.259 158 E C -1.761 174.773 176.600 -0.110 0.000 1.110 158 E CA -1.120 55.193 56.400 -0.146 0.000 0.929 158 E CB -0.399 29.084 29.700 -0.361 0.000 0.971 158 E HN 0.434 nan 8.360 nan 0.000 0.438 159 P HA 0.276 nan 4.420 nan 0.000 0.285 159 P C -1.125 176.154 177.300 -0.036 0.000 1.285 159 P CA -0.562 62.502 63.100 -0.060 0.000 0.854 159 P CB 0.987 32.642 31.700 -0.075 0.000 1.180 160 V N -0.103 119.726 119.914 -0.142 0.000 2.815 160 V HA 0.508 4.629 4.120 0.001 0.000 0.314 160 V C -0.238 175.766 176.094 -0.151 0.000 1.064 160 V CA -0.269 61.892 62.300 -0.232 0.000 0.952 160 V CB 2.202 33.655 31.823 -0.617 0.000 1.020 160 V HN 0.627 nan 8.190 nan 0.000 0.439 161 T N 3.163 117.635 114.554 -0.138 0.000 2.807 161 T HA 0.608 4.959 4.350 0.001 0.000 0.279 161 T C -0.833 173.788 174.700 -0.132 0.000 0.993 161 T CA -0.349 61.685 62.100 -0.108 0.000 0.970 161 T CB 1.521 70.337 68.868 -0.087 0.000 0.950 161 T HN 0.351 nan 8.240 nan 0.000 0.441 162 V N 4.082 123.925 119.914 -0.118 0.000 2.407 162 V HA 0.632 4.753 4.120 0.001 0.000 0.291 162 V C 0.508 176.512 176.094 -0.151 0.000 1.018 162 V CA -0.776 61.421 62.300 -0.172 0.000 0.842 162 V CB 1.464 33.196 31.823 -0.152 0.000 0.996 162 V HN 1.120 nan 8.190 nan 0.000 0.426 163 T N 0.552 114.980 114.554 -0.209 0.000 2.927 163 T HA 0.746 5.097 4.350 0.001 0.000 0.286 163 T C -1.164 173.357 174.700 -0.299 0.000 1.040 163 T CA -0.721 61.302 62.100 -0.128 0.000 1.010 163 T CB 1.892 70.728 68.868 -0.052 0.000 1.177 163 T HN 0.425 nan 8.240 nan 0.000 0.546 164 W N 0.365 121.654 121.300 -0.018 0.000 2.702 164 W HA 0.527 5.188 4.660 0.001 0.000 0.331 164 W C 0.035 176.552 176.519 -0.004 0.000 1.049 164 W CA -0.524 56.815 57.345 -0.010 0.000 1.230 164 W CB 1.012 30.462 29.460 -0.017 0.000 1.408 164 W HN 0.773 nan 8.180 nan 0.000 0.492 165 N N 1.693 120.536 118.700 0.239 0.000 2.708 165 N HA -0.255 4.486 4.740 0.001 0.000 0.251 165 N C 0.265 175.823 175.510 0.080 0.000 1.017 165 N CA 1.803 54.939 53.050 0.144 0.000 0.742 165 N CB -1.500 37.078 38.487 0.151 0.000 0.943 165 N HN 0.548 nan 8.380 nan 0.000 0.539 166 S N -3.627 112.098 115.700 0.042 0.000 3.382 166 S HA -0.161 4.310 4.470 0.001 0.000 0.293 166 S C 1.315 175.928 174.600 0.022 0.000 1.262 166 S CA 1.711 59.920 58.200 0.015 0.000 0.969 166 S CB -1.498 61.710 63.200 0.013 0.000 1.136 166 S HN 1.589 nan 8.310 nan 0.000 0.635 167 G N -0.663 108.165 108.800 0.046 0.000 2.213 167 G HA2 -0.301 3.660 3.960 0.001 0.000 0.226 167 G HA3 -0.301 3.660 3.960 0.001 0.000 0.226 167 G C 0.757 175.688 174.900 0.052 0.000 0.992 167 G CA 0.574 45.701 45.100 0.045 0.000 0.632 167 G HN 0.989 nan 8.290 nan 0.000 0.511 168 S N -0.409 115.325 115.700 0.056 0.000 2.447 168 S HA 0.169 4.640 4.470 0.001 0.000 0.233 168 S C 0.977 175.608 174.600 0.053 0.000 1.006 168 S CA 0.676 58.905 58.200 0.048 0.000 0.957 168 S CB 0.152 63.381 63.200 0.048 0.000 0.773 168 S HN 0.487 nan 8.310 nan 0.000 0.507 169 L N 2.243 123.516 121.223 0.084 0.000 2.301 169 L HA 0.291 4.632 4.340 0.001 0.000 0.278 169 L C 0.506 177.418 176.870 0.070 0.000 1.022 169 L CA -0.266 54.616 54.840 0.071 0.000 0.854 169 L CB 1.151 43.275 42.059 0.109 0.000 1.226 169 L HN 0.243 nan 8.230 nan 0.000 0.429 170 S N -0.332 115.379 115.700 0.017 0.000 2.741 170 S HA 0.166 4.637 4.470 0.001 0.000 0.245 170 S C 0.750 175.322 174.600 -0.046 0.000 1.083 170 S CA -0.291 57.913 58.200 0.006 0.000 0.873 170 S CB 0.334 63.538 63.200 0.006 0.000 0.814 170 S HN 0.440 nan 8.310 nan 0.000 0.476 171 S N 1.430 117.094 115.700 -0.060 0.000 2.572 171 S HA 0.506 4.977 4.470 0.001 0.000 0.279 171 S C 1.168 175.684 174.600 -0.140 0.000 1.341 171 S CA 0.389 58.536 58.200 -0.089 0.000 1.043 171 S CB 0.423 63.584 63.200 -0.065 0.000 0.887 171 S HN 1.279 nan 8.310 nan 0.000 0.516 172 G N 0.658 109.351 108.800 -0.177 0.000 2.225 172 G HA2 -0.208 3.753 3.960 0.001 0.000 0.267 172 G HA3 -0.208 3.753 3.960 0.001 0.000 0.267 172 G C 0.077 174.785 174.900 -0.321 0.000 1.024 172 G CA 0.331 45.291 45.100 -0.232 0.000 0.784 172 G HN 1.367 nan 8.290 nan 0.000 0.507 173 V N -2.554 117.154 119.914 -0.343 0.000 2.630 173 V HA 0.857 4.978 4.120 0.001 0.000 0.305 173 V C -0.081 175.726 176.094 -0.479 0.000 1.046 173 V CA -1.389 60.718 62.300 -0.321 0.000 0.934 173 V CB 1.785 33.528 31.823 -0.132 0.000 1.003 173 V HN 0.315 nan 8.190 nan 0.000 0.451 174 H N 2.366 121.354 119.070 -0.136 0.000 2.800 174 H HA 0.466 5.023 4.556 0.001 0.000 0.322 174 H C -0.630 174.480 175.328 -0.365 0.000 0.979 174 H CA -0.356 55.484 56.048 -0.347 0.000 1.277 174 H CB 1.835 31.282 29.762 -0.526 0.000 1.484 174 H HN 0.814 nan 8.280 nan 0.000 0.512 175 T N 4.989 119.439 114.554 -0.174 0.000 2.749 175 T HA 0.307 4.658 4.350 0.001 0.000 0.287 175 T C 0.260 174.874 174.700 -0.144 0.000 0.970 175 T CA -0.416 61.661 62.100 -0.037 0.000 0.980 175 T CB 0.101 69.000 68.868 0.052 0.000 0.924 175 T HN 0.182 nan 8.240 nan 0.000 0.456 176 F N 3.511 123.532 119.950 0.119 0.000 2.379 176 F HA 0.410 4.937 4.527 0.001 0.000 0.332 176 F C -1.732 174.120 175.800 0.087 0.000 1.096 176 F CA -2.619 55.437 58.000 0.094 0.000 1.105 176 F CB 0.240 39.290 39.000 0.083 0.000 1.189 176 F HN 0.334 nan 8.300 nan 0.000 0.515 177 P HA 0.056 nan 4.420 nan 0.000 0.264 177 P C -0.758 176.657 177.300 0.191 0.000 1.183 177 P CA -0.088 63.113 63.100 0.169 0.000 0.763 177 P CB 0.360 32.146 31.700 0.144 0.000 0.807 178 A N 3.188 126.108 122.820 0.167 0.000 2.483 178 A HA 0.335 4.656 4.320 0.001 0.000 0.238 178 A C -0.124 177.608 177.584 0.247 0.000 1.070 178 A CA 0.083 52.245 52.037 0.208 0.000 0.770 178 A CB 0.046 19.128 19.000 0.136 0.000 1.008 178 A HN 0.386 nan 8.150 nan 0.000 0.497 179 V N 3.211 123.276 119.914 0.251 0.000 2.588 179 V HA 0.320 4.441 4.120 0.001 0.000 0.304 179 V C -0.017 176.138 176.094 0.102 0.000 1.042 179 V CA -0.569 61.841 62.300 0.184 0.000 0.877 179 V CB 1.645 33.522 31.823 0.091 0.000 0.996 179 V HN 0.821 nan 8.190 nan 0.000 0.425 180 L N 4.817 126.014 121.223 -0.043 0.000 2.290 180 L HA 0.475 4.815 4.340 0.001 0.000 0.284 180 L C 0.010 176.754 176.870 -0.209 0.000 1.078 180 L CA 0.098 54.702 54.840 -0.394 0.000 0.815 180 L CB 1.000 42.793 42.059 -0.443 0.000 1.162 180 L HN 0.838 nan 8.230 nan 0.000 0.435 181 Q N 4.714 124.382 119.800 -0.220 0.000 2.414 181 Q HA 0.183 4.524 4.340 0.001 0.000 0.256 181 Q C -0.356 175.558 176.000 -0.144 0.000 0.974 181 Q CA -0.363 55.360 55.803 -0.134 0.000 0.723 181 Q CB 1.355 30.042 28.738 -0.086 0.000 1.281 181 Q HN 0.786 nan 8.270 nan 0.000 0.470 182 S N 3.399 119.019 115.700 -0.133 0.000 3.310 182 S HA -0.192 4.279 4.470 0.001 0.000 0.381 182 S C -0.059 174.437 174.600 -0.174 0.000 0.908 182 S CA 1.064 59.186 58.200 -0.130 0.000 1.333 182 S CB -1.343 61.802 63.200 -0.092 0.000 0.931 182 S HN 1.005 nan 8.310 nan 0.000 0.570 183 D N -0.879 119.380 120.400 -0.236 0.000 3.028 183 D HA -0.170 4.471 4.640 0.001 0.000 0.207 183 D C -0.076 176.017 176.300 -0.345 0.000 1.100 183 D CA 1.835 55.636 54.000 -0.331 0.000 0.995 183 D CB -1.231 39.390 40.800 -0.298 0.000 1.108 183 D HN 0.857 nan 8.370 nan 0.000 0.421 184 L N -0.436 120.614 121.223 -0.289 0.000 2.434 184 L HA 0.451 4.792 4.340 0.001 0.000 0.260 184 L C -0.473 176.179 176.870 -0.363 0.000 0.983 184 L CA -1.019 53.692 54.840 -0.215 0.000 0.820 184 L CB 1.668 43.656 42.059 -0.117 0.000 1.361 184 L HN -0.233 nan 8.230 nan 0.000 0.410 185 Y N 0.071 120.166 120.300 -0.342 0.000 2.352 185 Y HA 0.545 5.096 4.550 0.001 0.000 0.326 185 Y C 0.334 175.902 175.900 -0.554 0.000 1.166 185 Y CA -0.280 57.494 58.100 -0.544 0.000 1.182 185 Y CB 2.052 39.977 38.460 -0.893 0.000 1.216 185 Y HN 0.363 nan 8.280 nan 0.000 0.474 186 T N 4.676 119.190 114.554 -0.066 0.000 2.881 186 T HA 0.613 4.964 4.350 0.001 0.000 0.290 186 T C -1.390 173.409 174.700 0.166 0.000 1.000 186 T CA -0.697 61.436 62.100 0.056 0.000 0.978 186 T CB 1.057 69.954 68.868 0.049 0.000 0.997 186 T HN 0.581 nan 8.240 nan 0.000 0.443 187 L N 2.249 123.623 121.223 0.252 0.000 2.393 187 L HA 0.911 5.252 4.340 0.001 0.000 0.260 187 L C -1.001 175.998 176.870 0.214 0.000 1.002 187 L CA -0.528 54.464 54.840 0.253 0.000 0.818 187 L CB 2.152 44.397 42.059 0.309 0.000 1.369 187 L HN 0.775 nan 8.230 nan 0.000 0.412 188 S N 1.407 117.251 115.700 0.241 0.000 2.549 188 S HA 0.758 5.229 4.470 0.001 0.000 0.280 188 S C -0.948 173.902 174.600 0.416 0.000 1.109 188 S CA -0.657 57.697 58.200 0.257 0.000 0.905 188 S CB 1.792 65.086 63.200 0.157 0.000 1.081 188 S HN 0.728 nan 8.310 nan 0.000 0.477 189 S N 1.144 117.083 115.700 0.398 0.000 2.538 189 S HA 0.767 5.238 4.470 0.001 0.000 0.288 189 S C -0.667 174.241 174.600 0.512 0.000 1.108 189 S CA -0.497 57.993 58.200 0.482 0.000 0.971 189 S CB 1.184 64.668 63.200 0.473 0.000 1.041 189 S HN 1.286 nan 8.310 nan 0.000 0.483 190 S N 2.888 118.826 115.700 0.397 0.000 2.501 190 S HA 0.813 5.284 4.470 0.001 0.000 0.301 190 S C -0.797 173.706 174.600 -0.162 0.000 1.096 190 S CA -0.717 57.579 58.200 0.160 0.000 1.063 190 S CB 1.573 64.909 63.200 0.226 0.000 1.042 190 S HN 0.784 nan 8.310 nan 0.000 0.494 191 V N 2.342 121.932 119.914 -0.541 0.000 2.588 191 V HA 0.688 4.809 4.120 0.001 0.000 0.304 191 V C -0.836 174.978 176.094 -0.467 0.000 1.042 191 V CA -0.172 61.689 62.300 -0.732 0.000 0.877 191 V CB 2.166 33.100 31.823 -1.482 0.000 0.996 191 V HN 1.138 nan 8.190 nan 0.000 0.425 192 T N 6.395 120.757 114.554 -0.320 0.000 2.779 192 T HA 0.686 5.037 4.350 0.001 0.000 0.280 192 T C -0.491 174.098 174.700 -0.184 0.000 0.987 192 T CA -0.344 61.627 62.100 -0.214 0.000 0.966 192 T CB 1.282 70.076 68.868 -0.124 0.000 0.933 192 T HN 1.017 nan 8.240 nan 0.000 0.442 193 V N 1.142 120.965 119.914 -0.151 0.000 3.078 193 V HA 0.789 4.910 4.120 0.001 0.000 0.311 193 V C -3.134 172.941 176.094 -0.031 0.000 1.138 193 V CA -3.482 58.766 62.300 -0.087 0.000 1.007 193 V CB 1.738 33.516 31.823 -0.074 0.000 1.045 193 V HN 0.449 nan 8.190 nan 0.000 0.432 194 P HA 0.160 nan 4.420 nan 0.000 0.265 194 P C 0.923 178.257 177.300 0.056 0.000 1.193 194 P CA 0.495 63.606 63.100 0.020 0.000 0.765 194 P CB 0.773 32.485 31.700 0.020 0.000 0.823 195 S N 0.405 116.141 115.700 0.061 0.000 2.474 195 S HA -0.112 4.359 4.470 0.001 0.000 0.235 195 S C 1.766 176.428 174.600 0.104 0.000 0.997 195 S CA 0.918 59.182 58.200 0.106 0.000 0.949 195 S CB -0.897 62.356 63.200 0.088 0.000 0.766 195 S HN 0.341 nan 8.310 nan 0.000 0.517 196 S N 1.917 117.657 115.700 0.067 0.000 2.419 196 S HA -0.088 4.383 4.470 0.001 0.000 0.235 196 S C 2.145 176.779 174.600 0.055 0.000 1.019 196 S CA 1.670 59.899 58.200 0.048 0.000 0.982 196 S CB -0.531 62.688 63.200 0.032 0.000 0.789 196 S HN 0.957 nan 8.310 nan 0.000 0.490 197 T N -3.783 110.823 114.554 0.088 0.000 3.014 197 T HA 0.154 4.505 4.350 0.001 0.000 0.250 197 T C -0.092 174.709 174.700 0.167 0.000 1.060 197 T CA -0.381 61.777 62.100 0.098 0.000 1.040 197 T CB -0.021 68.899 68.868 0.088 0.000 0.971 197 T HN 0.418 nan 8.240 nan 0.000 0.497 198 W N 3.014 124.310 121.300 -0.006 0.000 2.656 198 W HA 0.566 5.227 4.660 0.002 0.000 0.327 198 W C -2.446 174.075 176.519 0.004 0.000 1.041 198 W CA -2.343 55.002 57.345 0.001 0.000 1.229 198 W CB 2.329 31.785 29.460 -0.006 0.000 1.397 198 W HN -0.157 nan 8.180 nan 0.000 0.479 199 P HA -0.018 nan 4.420 nan 0.000 0.261 199 P C 1.277 178.335 177.300 -0.404 0.000 1.268 199 P CA 0.822 63.285 63.100 -1.062 0.000 0.833 199 P CB 0.318 31.262 31.700 -1.261 0.000 1.231 200 S N -0.421 115.160 115.700 -0.199 0.000 2.419 200 S HA -0.114 4.357 4.470 0.001 0.000 0.233 200 S C 0.672 175.245 174.600 -0.044 0.000 1.016 200 S CA 0.609 58.748 58.200 -0.101 0.000 0.974 200 S CB -0.774 62.392 63.200 -0.057 0.000 0.786 200 S HN 0.282 nan 8.310 nan 0.000 0.492 201 E N 2.484 122.683 120.200 -0.002 0.000 2.165 201 E HA 0.324 4.675 4.350 0.001 0.000 0.266 201 E C -0.609 176.058 176.600 0.111 0.000 0.889 201 E CA -0.555 55.875 56.400 0.051 0.000 0.756 201 E CB 1.570 31.311 29.700 0.068 0.000 1.131 201 E HN 0.429 nan 8.360 nan 0.000 0.411 202 T N -0.635 113.980 114.554 0.101 0.000 2.934 202 T HA 0.151 4.502 4.350 0.001 0.000 0.306 202 T C 0.240 175.083 174.700 0.238 0.000 1.042 202 T CA -0.521 61.674 62.100 0.158 0.000 1.145 202 T CB 0.458 69.393 68.868 0.110 0.000 0.982 202 T HN 0.126 nan 8.240 nan 0.000 0.544 203 V N 3.756 123.878 119.914 0.347 0.000 2.444 203 V HA 0.568 4.689 4.120 0.001 0.000 0.294 203 V C 0.059 176.376 176.094 0.371 0.000 1.022 203 V CA -0.712 61.790 62.300 0.337 0.000 0.850 203 V CB 2.034 34.011 31.823 0.257 0.000 0.992 203 V HN 1.182 nan 8.190 nan 0.000 0.426 204 T N 3.480 118.250 114.554 0.359 0.000 2.879 204 T HA 0.353 4.703 4.350 0.001 0.000 0.290 204 T C -0.314 174.410 174.700 0.041 0.000 0.993 204 T CA -0.447 61.775 62.100 0.204 0.000 0.975 204 T CB 1.225 70.157 68.868 0.107 0.000 0.981 204 T HN 0.956 nan 8.240 nan 0.000 0.439 205 c N 3.201 121.595 118.600 -0.344 0.000 2.388 205 c HA 0.737 5.308 4.570 0.001 0.000 0.362 205 c C -0.056 173.757 174.090 -0.463 0.000 1.266 205 c CA -1.024 54.760 56.329 -0.910 0.000 2.028 205 c CB -1.033 40.511 42.510 -1.610 0.000 2.440 205 c HN 0.892 nan 8.230 nan 0.000 0.547 206 N N 2.004 120.455 118.700 -0.414 0.000 2.417 206 N HA 0.596 5.337 4.740 0.001 0.000 0.274 206 N C -1.189 174.170 175.510 -0.252 0.000 0.987 206 N CA -0.516 52.386 53.050 -0.246 0.000 0.912 206 N CB 1.865 40.257 38.487 -0.158 0.000 1.177 206 N HN 0.641 nan 8.380 nan 0.000 0.490 207 V N 1.224 121.013 119.914 -0.207 0.000 2.378 207 V HA 0.749 4.869 4.120 0.001 0.000 0.288 207 V C -0.226 175.781 176.094 -0.144 0.000 1.016 207 V CA -0.867 61.316 62.300 -0.195 0.000 0.840 207 V CB 1.178 32.872 31.823 -0.214 0.000 0.994 207 V HN 0.785 nan 8.190 nan 0.000 0.431 208 A N 3.355 126.097 122.820 -0.129 0.000 2.304 208 A HA 0.676 4.997 4.320 0.001 0.000 0.323 208 A C -0.466 177.081 177.584 -0.061 0.000 1.195 208 A CA -0.463 51.521 52.037 -0.088 0.000 0.826 208 A CB 0.548 19.498 19.000 -0.083 0.000 1.184 208 A HN 0.978 nan 8.150 nan 0.000 0.496 209 H N 4.345 123.318 119.070 -0.162 0.000 2.791 209 H HA 0.266 4.823 4.556 0.001 0.000 0.272 209 H C -2.205 173.058 175.328 -0.109 0.000 1.188 209 H CA -1.896 54.050 56.048 -0.170 0.000 1.436 209 H CB 1.566 31.221 29.762 -0.178 0.000 1.467 209 H HN 0.390 nan 8.280 nan 0.000 0.500 210 P HA -0.207 nan 4.420 nan 0.000 0.216 210 P C 1.324 178.435 177.300 -0.315 0.000 1.154 210 P CA 2.081 65.036 63.100 -0.243 0.000 0.865 210 P CB 0.246 31.827 31.700 -0.198 0.000 0.789 211 A N -0.406 122.078 122.820 -0.560 0.000 1.930 211 A HA -0.137 4.183 4.320 0.001 0.000 0.217 211 A C 2.162 179.597 177.584 -0.248 0.000 1.175 211 A CA 2.128 53.924 52.037 -0.401 0.000 0.627 211 A CB -1.296 17.451 19.000 -0.422 0.000 0.815 211 A HN 0.356 nan 8.150 nan 0.000 0.443 212 S N -2.206 113.340 115.700 -0.255 0.000 2.556 212 S HA 0.272 4.742 4.470 0.001 0.000 0.216 212 S C 0.538 175.133 174.600 -0.008 0.000 0.970 212 S CA 0.702 58.906 58.200 0.006 0.000 0.912 212 S CB -0.276 63.057 63.200 0.221 0.000 0.790 212 S HN 0.698 nan 8.310 nan 0.000 0.504 213 S N 0.960 116.619 115.700 -0.068 0.000 3.783 213 S HA -0.112 4.359 4.470 0.001 0.000 0.360 213 S C -0.208 174.380 174.600 -0.020 0.000 1.006 213 S CA 0.873 59.044 58.200 -0.048 0.000 1.115 213 S CB -2.027 61.151 63.200 -0.036 0.000 0.893 213 S HN 0.804 nan 8.310 nan 0.000 0.475 214 T N 2.039 116.589 114.554 -0.007 0.000 2.848 214 T HA 0.508 4.859 4.350 0.001 0.000 0.285 214 T C -0.485 174.205 174.700 -0.016 0.000 0.995 214 T CA -0.725 61.378 62.100 0.005 0.000 0.970 214 T CB 1.757 70.651 68.868 0.042 0.000 0.976 214 T HN 0.049 nan 8.240 nan 0.000 0.441 215 K N 2.892 123.273 120.400 -0.032 0.000 2.376 215 K HA 0.673 4.994 4.320 0.001 0.000 0.257 215 K C -1.443 175.124 176.600 -0.055 0.000 0.939 215 K CA -0.594 55.663 56.287 -0.050 0.000 0.809 215 K CB 1.971 34.443 32.500 -0.047 0.000 1.121 215 K HN 0.435 nan 8.250 nan 0.000 0.425 216 V N 3.388 123.255 119.914 -0.077 0.000 2.656 216 V HA 0.400 4.521 4.120 0.001 0.000 0.307 216 V C -0.775 175.262 176.094 -0.095 0.000 1.051 216 V CA -0.944 61.308 62.300 -0.080 0.000 0.893 216 V CB 2.165 33.931 31.823 -0.095 0.000 0.999 216 V HN 0.665 nan 8.190 nan 0.000 0.426 217 D N 3.350 123.706 120.400 -0.073 0.000 2.502 217 D HA 0.427 5.067 4.640 0.001 0.000 0.249 217 D C -0.708 175.562 176.300 -0.050 0.000 1.092 217 D CA -0.664 53.291 54.000 -0.075 0.000 0.839 217 D CB 2.703 43.474 40.800 -0.048 0.000 1.264 217 D HN 0.305 nan 8.370 nan 0.000 0.511 218 K N 1.922 122.285 120.400 -0.062 0.000 2.425 218 K HA 0.192 4.513 4.320 0.001 0.000 0.259 218 K C -0.593 176.031 176.600 0.041 0.000 0.978 218 K CA -0.695 55.587 56.287 -0.008 0.000 0.883 218 K CB 1.019 33.511 32.500 -0.014 0.000 1.110 218 K HN 0.149 nan 8.250 nan 0.000 0.436 219 K N 5.326 125.772 120.400 0.078 0.000 2.379 219 K HA 0.162 4.482 4.320 0.001 0.000 0.284 219 K C -0.223 176.494 176.600 0.194 0.000 1.044 219 K CA -0.435 55.934 56.287 0.137 0.000 0.974 219 K CB 0.421 32.991 32.500 0.117 0.000 0.962 219 K HN 0.533 nan 8.250 nan 0.000 0.474 220 I N 6.912 127.654 120.570 0.287 0.000 2.347 220 I HA 0.034 4.205 4.170 0.001 0.000 0.294 220 I C 0.233 176.646 176.117 0.493 0.000 1.090 220 I CA -0.290 61.220 61.300 0.351 0.000 1.314 220 I CB -0.068 38.121 38.000 0.315 0.000 1.423 220 I HN 0.333 nan 8.210 nan 0.000 0.503 221 V N 6.497 126.628 119.914 0.362 0.000 2.630 221 V HA 0.666 4.787 4.120 0.001 0.000 0.305 221 V C -2.264 174.030 176.094 0.333 0.000 1.046 221 V CA -2.037 60.433 62.300 0.282 0.000 0.934 221 V CB 1.223 33.121 31.823 0.125 0.000 1.003 221 V HN 0.505 nan 8.190 nan 0.000 0.451 222 P HA 0.192 nan 4.420 nan 0.000 0.266 222 P C -0.486 176.896 177.300 0.137 0.000 1.193 222 P CA 0.001 63.195 63.100 0.156 0.000 0.770 222 P CB 0.478 32.074 31.700 -0.173 0.000 0.836 223 R N 0.000 120.596 120.500 0.160 0.000 2.786 223 R HA 0.000 4.341 4.340 0.001 0.000 0.208 223 R CA 0.000 56.162 56.100 0.103 0.000 0.921 223 R CB 0.000 30.364 30.300 0.106 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535